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	hartrees
Energy at 0K	-491.986474
Energy at 298.15K	-491.990212
HF Energy	-491.578204
Nuclear repulsion energy	93.864902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3296	1.62
2	A'	3171	2923	29.30
3	A'	2815	2595	0.18
4	A'	1754	1617	139.88
5	A'	1436	1324	28.91
6	A'	1247	1149	25.99
7	A'	965	890	43.67
8	A'	739	681	61.04
9	A'	436	402	18.68
10	A"	1112	1025	4.08
11	A"	757	698	66.24
12	A"	379	350	40.36

Atom	x (Å)	y (Å)
N1	1.238	1.050
C2	0.000	0.777
S3	-0.614	-0.884
H4	1.360	2.065
H5	-0.819	1.512
H6	0.609	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2680	2.6778	1.0223	2.1085	2.5733
C2	1.2680		1.7713	1.8729	1.1001	2.3045
S3	2.6778	1.7713		3.5487	2.4051	1.3449
H4	1.0223	1.8729	3.5487		2.2480	3.5897
H5	2.1085	1.1001	2.4051	2.2480		3.2838
H6	2.5733	2.3045	1.3449	3.5897	3.2838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.676	N1	C2	H5	125.692
C2	N1	H4	109.243	C2	S3	H6	94.386
S3	C2	H5	111.632

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: CISD/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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